CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31244 (9233)

Formula C₂₁H₁₈O₈

MW 398.37

InChIKey WCKNDRCJQZCZLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.3179

PSA 141.36

MR 99.2946

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.39198

PM7_Total_Energy_ev -5185.14545

PM7_Electronic_Energy_ev -42184.07445

PM7_Dipole_Debye 3.71428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev -2.03

PM7_COSMO_Area_square_ang 356.85

PM7_COSMO_Volue_cubic_ang 429.14

PM7_Electron_Affinity_ev 2.03

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -5.8085

PM7_Electronigativity_ev 5.8085

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 4.464558985046977

OPENEYE_Name methyl (1~{R},2~{R},4~{S})-2,4,5,7-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1~{H}-tetracene-1-carboxylate

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(CC(C4C(=O)OC)(C)O)O)C2=O

Canonical_SMILES COC(=O)[C@@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@H](C[C@@]1(C)O)O)O)O

InChI 1/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3

InChI_3D 1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21+/m0/s1

AuxInfo 1/0/N:20,21,1,2,3,4,16,5,9,6,11,18,7,10,8,17,13,14,12,15,19,25,27,22,23,26,24,28,29/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d9;d3s7;d8s10;s5s6;s7s8;;;s9s15;s10s16;s16s17;s19;;d13;d14;d15;s11;s12;s18;s19;s15s21;s1;s2;s3;s4;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s25;s26;s27;s28;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0002,0;5.2154,1.0084,0;5.2104,0,0;.8679,-.4978,0;4.3422,-.5012,0;2.6012,1.5123,0;2.6038,-.4989,0;4.9649,2.8544,0;6.9531,-.0086,0;6.0865,1.5111,0;6.0765,-.5057,0;6.958,.9998,0;7.5668,2.6405,0;3.3388,3.4508,0;2.5985,2.5123,0;2.6029,-1.4989,0;5.3092,3.7933,0;.8676,-1.4978,0;4.3423,-1.5012,0;7.1923,-1.8539,0;8.6797,.6863,0;3.9797,2.6832,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;7.446,.0754,0;7.1209,-.4796,0;6.4097,1.8926,0;5.7529,-.8868,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;2.955,3.1304,0;3.7226,3.7713,0;3.0183,3.8346,0;1.3005,-1.7479,0;4.7754,-1.7511,0;7.0181,-2.3226,0;9.0032,1.0676,0;

Duplicates ChEBI31244;ChEBI81875

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31244.sdf

Formula	C₂₁H₁₈O₈
MW	398.37
InChIKey	WCKNDRCJQZCZLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.3179
PSA	141.36
MR	99.2946
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.39198
PM7_Total_Energy_ev	-5185.14545
PM7_Electronic_Energy_ev	-42184.07445
PM7_Dipole_Debye	3.71428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	-2.03
PM7_COSMO_Area_square_ang	356.85
PM7_COSMO_Volue_cubic_ang	429.14
PM7_Electron_Affinity_ev	2.03
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-5.8085
PM7_Electronigativity_ev	5.8085
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	4.464558985046977
OPENEYE_Name	methyl (1~{R},2~{R},4~{S})-2,4,5,7-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1~{H}-tetracene-1-carboxylate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(CC(C4C(=O)OC)(C)O)O)C2=O
Canonical_SMILES	COC(=O)[C@@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@H](C[C@@]1(C)O)O)O)O
InChI	1/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3
InChI_3D	1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21+/m0/s1
AuxInfo	1/0/N:20,21,1,2,3,4,16,5,9,6,11,18,7,10,8,17,13,14,12,15,19,25,27,22,23,26,24,28,29/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d9;d3s7;d8s10;s5s6;s7s8;;;s9s15;s10s16;s16s17;s19;;d13;d14;d15;s11;s12;s18;s19;s15s21;s1;s2;s3;s4;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s25;s26;s27;s28;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0002,0;5.2154,1.0084,0;5.2104,0,0;.8679,-.4978,0;4.3422,-.5012,0;2.6012,1.5123,0;2.6038,-.4989,0;4.9649,2.8544,0;6.9531,-.0086,0;6.0865,1.5111,0;6.0765,-.5057,0;6.958,.9998,0;7.5668,2.6405,0;3.3388,3.4508,0;2.5985,2.5123,0;2.6029,-1.4989,0;5.3092,3.7933,0;.8676,-1.4978,0;4.3423,-1.5012,0;7.1923,-1.8539,0;8.6797,.6863,0;3.9797,2.6832,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;7.446,.0754,0;7.1209,-.4796,0;6.4097,1.8926,0;5.7529,-.8868,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;2.955,3.1304,0;3.7226,3.7713,0;3.0183,3.8346,0;1.3005,-1.7479,0;4.7754,-1.7511,0;7.0181,-2.3226,0;9.0032,1.0676,0;
Duplicates	ChEBI31244;ChEBI81875
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31244.sdf